PRD_900119

Lewis X antigen, beta anomer

Created: 2020-06-22
Last modified:  2020-07-29

PRD_900119 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2OX9.

Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count15
Bond Count73
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameLewis X antigen, beta anomer
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris (oxidanyl)oxan-2-yl]oxy-4-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-oxan-3- yl]ethanamide
FormulaC20 H35 N O15
Molecular Weight529.49
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH]1O[CH](O[CH]2[CH](NC(C)=O)[CH](O)O[CH](CO)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)O)NC(=O)C)O)O)O
Canonical SMILESCACTVS3.385 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)O)NC(=O)C)O)O)O
InChIInChI1.06 InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)36-17-9(21-6(2)24)18(31)33-8(4-23)16(17)35-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18+,19-,20-/m0/s1
InChIKeyInChI1.06 HBBOZFUQJDYASD-LPHOMBEVSA-N

Related Resource References

Resource NameReference
PubChem 44611539
ChEBI CHEBI:59294